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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:20:43 UTC

Update Date

2022-03-07 02:56:21 UTC

HMDB ID

HMDB0039808

Secondary Accession Numbers

HMDB39808

Metabolite Identification

Common Name

Pipertipine

Description

Pipertipine belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Pipertipine has been detected, but not quantified in, herbs and spices. This could make pipertipine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Pipertipine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0039808
     RDKit          3D
Pipertipine
 51 53  0  0  0  0  0  0  0  0999 V2000
   -3.2736    2.2455    0.6202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5028    1.1243    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4324    0.0606   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2104    0.6205    0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954   -0.3828    0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2395   -0.7415   -0.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779   -1.7481   -0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5942   -1.1793   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0271   -0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -0.4760   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0078   -0.0554    1.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1791    0.4671    1.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3009    0.5675    0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2629    0.1578   -0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0724   -0.3544   -1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5201    0.3805   -1.0575 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4440    0.5824   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5970    1.0346    1.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7941    0.8755   -0.4437 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8187    1.8625   -0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9954    1.2865    0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8832   -0.1698    0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3504   -0.9800   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0699   -0.3981   -1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7498   -0.8273    0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3250   -0.2735   -1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132    0.9787    1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8170    1.5221    0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962   -1.3111    1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913    0.0937    1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052   -1.1597   -1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5851    0.2010   -1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0582   -2.6163   -0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5608   -2.0644   -1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5452   -0.8833    0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563   -1.3367   -1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1691   -0.1167    1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2269    0.7928    2.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0785   -0.6667   -2.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1374    1.3860   -0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9679   -0.3497    0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1322    2.0981   -1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4189    2.7722    0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0408    1.8149    1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9231    1.5869   -0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9142   -0.5558    0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2900   -0.3712    1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0811   -1.9843   -0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1110   -1.1731   -1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2204   -1.1000   -1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2632   -0.2094   -2.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 15 10  1  0
 24 19  1  0
 18 13  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 11 37  1  0
 12 38  1  0
 15 39  1  0
 17 40  1  0
 17 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
M  END

  Mrv0541 05061311252D          

 24 26  0  0  0  0            999 V2000
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4143    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9293    1.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9293    0.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 17  9  1  0  0  0  0
 17 11  1  0  0  0  0
 17 15  2  0  0  0  0
 18 12  1  0  0  0  0
 19 15  1  0  0  0  0
 19 18  2  0  0  0  0
 20 10  1  0  0  0  0
 21 13  1  0  0  0  0
 21 14  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 23 16  1  0  0  0  0
 23 18  1  0  0  0  0
 24 16  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039808

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C(CCCCC\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H27NO3/c22-20(21-13-7-4-8-14-21)10-6-3-1-2-5-9-17-11-12-18-19(15-17)24-16-23-18/h5,9,11-12,15H,1-4,6-8,10,13-14,16H2/b9-5+

> <INCHI_KEY>
VIQYOKDVSJLKNG-WEVVVXLNSA-N

> <FORMULA>
C20H27NO3

> <MOLECULAR_WEIGHT>
329.4333

> <EXACT_MASS>
329.199093735

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.38264082289017

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7E)-8-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)oct-7-en-1-one

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
4.113193555666667

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.4248050279394896

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
95.6127

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7E)-8-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)oct-7-en-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0039808
     RDKit          3D
Pipertipine
 51 53  0  0  0  0  0  0  0  0999 V2000
   -3.2736    2.2455    0.6202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5028    1.1243    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4324    0.0606   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2104    0.6205    0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954   -0.3828    0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2395   -0.7415   -0.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779   -1.7481   -0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5942   -1.1793   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0271   -0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -0.4760   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0078   -0.0554    1.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1791    0.4671    1.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3009    0.5675    0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2629    0.1578   -0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0724   -0.3544   -1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5201    0.3805   -1.0575 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4440    0.5824   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5970    1.0346    1.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7941    0.8755   -0.4437 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8187    1.8625   -0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9954    1.2865    0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8832   -0.1698    0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3504   -0.9800   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0699   -0.3981   -1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7498   -0.8273    0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3250   -0.2735   -1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132    0.9787    1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8170    1.5221    0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962   -1.3111    1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913    0.0937    1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052   -1.1597   -1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5851    0.2010   -1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0582   -2.6163   -0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5608   -2.0644   -1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5452   -0.8833    0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563   -1.3367   -1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1691   -0.1167    1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2269    0.7928    2.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0785   -0.6667   -2.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1374    1.3860   -0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9679   -0.3497    0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1322    2.0981   -1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4189    2.7722    0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0408    1.8149    1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9231    1.5869   -0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9142   -0.5558    0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2900   -0.3712    1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0811   -1.9843   -0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1110   -1.1731   -1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2204   -1.1000   -1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2632   -0.2094   -2.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 15 10  1  0
 24 19  1  0
 18 13  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 11 37  1  0
 12 38  1  0
 15 39  1  0
 17 40  1  0
 17 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.336   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.669   3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.003   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -15.707   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -13.337   3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       1.334   0.770   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0       0.000   3.080   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0     -14.801   3.556   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0     -14.801   1.064   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    5                                                       
CONECT    3    1    6                                                       
CONECT    4    7    8                                                       
CONECT    5    2    9                                                       
CONECT    6    3   10                                                       
CONECT    7    4   13                                                       
CONECT    8    4   14                                                       
CONECT    9    5   17                                                       
CONECT   10    6   20                                                       
CONECT   11   12   17                                                       
CONECT   12   11   18                                                       
CONECT   13    7   21                                                       
CONECT   14    8   21                                                       
CONECT   15   17   19                                                       
CONECT   16   23   24                                                       
CONECT   17    9   11   15                                                  
CONECT   18   12   19   23                                                  
CONECT   19   15   18   24                                                  
CONECT   20   10   21   22                                                  
CONECT   21   13   14   20                                                  
CONECT   22   20                                                            
CONECT   23   16   18                                                       
CONECT   24   16   19                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0039808
HETATM    1  O1  UNL     1      -3.274   2.245   0.620  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.503   1.124   0.082  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.432   0.061  -0.005  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.210   0.621   0.626  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.095  -0.383   0.598  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.239  -0.741  -0.823  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.378  -1.748  -0.848  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.594  -1.179  -0.203  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.732  -1.027  -0.853  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.923  -0.476  -0.241  1.00  0.00           C  
HETATM   11  C10 UNL     1       5.008  -0.055   1.061  1.00  0.00           C  
HETATM   12  C11 UNL     1       6.179   0.467   1.599  1.00  0.00           C  
HETATM   13  C12 UNL     1       7.301   0.568   0.795  1.00  0.00           C  
HETATM   14  C13 UNL     1       7.263   0.158  -0.519  1.00  0.00           C  
HETATM   15  C14 UNL     1       6.072  -0.354  -1.003  1.00  0.00           C  
HETATM   16  O2  UNL     1       8.520   0.380  -1.058  1.00  0.00           O  
HETATM   17  C15 UNL     1       9.444   0.582  -0.027  1.00  0.00           C  
HETATM   18  O3  UNL     1       8.597   1.035   1.024  1.00  0.00           O  
HETATM   19  N1  UNL     1      -4.794   0.875  -0.444  1.00  0.00           N  
HETATM   20  C16 UNL     1      -5.819   1.863  -0.373  1.00  0.00           C  
HETATM   21  C17 UNL     1      -6.995   1.287   0.371  1.00  0.00           C  
HETATM   22  C18 UNL     1      -6.883  -0.170   0.653  1.00  0.00           C  
HETATM   23  C19 UNL     1      -6.350  -0.980  -0.502  1.00  0.00           C  
HETATM   24  C20 UNL     1      -5.070  -0.398  -1.060  1.00  0.00           C  
HETATM   25  H1  UNL     1      -2.750  -0.827   0.580  1.00  0.00           H  
HETATM   26  H2  UNL     1      -2.325  -0.274  -1.047  1.00  0.00           H  
HETATM   27  H3  UNL     1      -1.413   0.979   1.664  1.00  0.00           H  
HETATM   28  H4  UNL     1      -0.817   1.522   0.067  1.00  0.00           H  
HETATM   29  H5  UNL     1      -0.396  -1.311   1.134  1.00  0.00           H  
HETATM   30  H6  UNL     1       0.791   0.094   1.071  1.00  0.00           H  
HETATM   31  H7  UNL     1      -0.605  -1.160  -1.376  1.00  0.00           H  
HETATM   32  H8  UNL     1       0.585   0.201  -1.322  1.00  0.00           H  
HETATM   33  H9  UNL     1       1.058  -2.616  -0.255  1.00  0.00           H  
HETATM   34  H10 UNL     1       1.561  -2.064  -1.877  1.00  0.00           H  
HETATM   35  H11 UNL     1       2.545  -0.883   0.833  1.00  0.00           H  
HETATM   36  H12 UNL     1       3.756  -1.337  -1.900  1.00  0.00           H  
HETATM   37  H13 UNL     1       4.169  -0.117   1.708  1.00  0.00           H  
HETATM   38  H14 UNL     1       6.227   0.793   2.625  1.00  0.00           H  
HETATM   39  H15 UNL     1       6.078  -0.667  -2.040  1.00  0.00           H  
HETATM   40  H16 UNL     1      10.137   1.386  -0.346  1.00  0.00           H  
HETATM   41  H17 UNL     1       9.968  -0.350   0.234  1.00  0.00           H  
HETATM   42  H18 UNL     1      -6.132   2.098  -1.422  1.00  0.00           H  
HETATM   43  H19 UNL     1      -5.419   2.772   0.105  1.00  0.00           H  
HETATM   44  H20 UNL     1      -7.041   1.815   1.368  1.00  0.00           H  
HETATM   45  H21 UNL     1      -7.923   1.587  -0.152  1.00  0.00           H  
HETATM   46  H22 UNL     1      -7.914  -0.556   0.861  1.00  0.00           H  
HETATM   47  H23 UNL     1      -6.290  -0.371   1.566  1.00  0.00           H  
HETATM   48  H24 UNL     1      -6.081  -1.984  -0.083  1.00  0.00           H  
HETATM   49  H25 UNL     1      -7.111  -1.173  -1.286  1.00  0.00           H  
HETATM   50  H26 UNL     1      -4.220  -1.100  -1.004  1.00  0.00           H  
HETATM   51  H27 UNL     1      -5.263  -0.209  -2.147  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   19
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8   33   34
CONECT    8    9    9   35
CONECT    9   10   36
CONECT   10   11   11   15
CONECT   11   12   37
CONECT   12   13   13   38
CONECT   13   14   18
CONECT   14   15   15   16
CONECT   15   39
CONECT   16   17
CONECT   17   18   40   41
CONECT   19   20   24
CONECT   20   21   42   43
CONECT   21   22   44   45
CONECT   22   23   46   47
CONECT   23   24   48   49
CONECT   24   50   51
END

HMDB0039808
     RDKit          3D
Pipertipine
 51 53  0  0  0  0  0  0  0  0999 V2000
   -3.2736    2.2455    0.6202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5028    1.1243    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4324    0.0606   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2104    0.6205    0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954   -0.3828    0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2395   -0.7415   -0.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779   -1.7481   -0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5942   -1.1793   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0271   -0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -0.4760   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0078   -0.0554    1.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1791    0.4671    1.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3009    0.5675    0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2629    0.1578   -0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0724   -0.3544   -1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5201    0.3805   -1.0575 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4440    0.5824   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5970    1.0346    1.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7941    0.8755   -0.4437 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8187    1.8625   -0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9954    1.2865    0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8832   -0.1698    0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3504   -0.9800   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0699   -0.3981   -1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7498   -0.8273    0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3250   -0.2735   -1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132    0.9787    1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8170    1.5221    0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962   -1.3111    1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913    0.0937    1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052   -1.1597   -1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5851    0.2010   -1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0582   -2.6163   -0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5608   -2.0644   -1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5452   -0.8833    0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563   -1.3367   -1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1691   -0.1167    1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2269    0.7928    2.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0785   -0.6667   -2.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1374    1.3860   -0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9679   -0.3497    0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1322    2.0981   -1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4189    2.7722    0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0408    1.8149    1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9231    1.5869   -0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9142   -0.5558    0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2900   -0.3712    1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0811   -1.9843   -0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1110   -1.1731   -1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2204   -1.1000   -1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2632   -0.2094   -2.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 15 10  1  0
 24 19  1  0
 18 13  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 11 37  1  0
 12 38  1  0
 15 39  1  0
 17 40  1  0
 17 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-[8-(1,3-Benzodioxol-5-yl)-1-oxo-7-octadecenyl]piperidine, 9ci	HMDB
1-[8-(3,4-Methylenedioxyphenyl)-7-octadecenoyl]piperidine	HMDB

Chemical Formula

C₂₀H₂₇NO₃

Average Molecular Weight

329.4333

Monoisotopic Molecular Weight

329.199093735

IUPAC Name

(7E)-8-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)oct-7-en-1-one

Traditional Name

(7E)-8-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)oct-7-en-1-one

CAS Registry Number

Not Available

SMILES

O=C(CCCCC\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1

InChI Identifier

InChI=1S/C20H27NO3/c22-20(21-13-7-4-8-14-21)10-6-3-1-2-5-9-17-11-12-18-19(15-17)24-16-23-18/h5,9,11-12,15H,1-4,6-8,10,13-14,16H2/b9-5+

InChI Key

VIQYOKDVSJLKNG-WEVVVXLNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
N-acyl-piperidine
Styrene
Piperidine
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Acetal
Carboxylic acid derivative
Oxacycle
Azacycle
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0039808)
Cell membrane (HMDB: HMDB0039808)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039808)

Source

Exogenous

Exogenous (HMDB: HMDB0039808)

Food

Food (HMDB: HMDB0039808)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0039808)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039808)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.011 g/L	ALOGPS
logP	4.72	ALOGPS
logP	4.11	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	0.42	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.77 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	95.61 m³·mol⁻¹	ChemAxon
Polarizability	39.38 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	180.661	31661259
DarkChem	[M-H]-	177.799	31661259
DeepCCS	[M+H]+	181.649	30932474
DeepCCS	[M-H]-	179.291	30932474
DeepCCS	[M-2H]-	212.176	30932474
DeepCCS	[M+Na]+	187.742	30932474
AllCCS	[M+H]+	182.8	32859911
AllCCS	[M+H-H2O]+	179.7	32859911
AllCCS	[M+NH4]+	185.7	32859911
AllCCS	[M+Na]+	186.5	32859911
AllCCS	[M-H]-	185.6	32859911
AllCCS	[M+Na-2H]-	186.1	32859911
AllCCS	[M+HCOO]-	186.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pipertipine	O=C(CCCCC\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1	3679.3	Standard polar	33892256
Pipertipine	O=C(CCCCC\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1	2837.1	Standard non polar	33892256
Pipertipine	O=C(CCCCC\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1	3033.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pipertipine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0i0r-4930000000-c0c440db55f6e3dd6383	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pipertipine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pipertipine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipertipine 10V, Positive-QTOF	splash10-001i-3119000000-b8f7f205167eed216ab4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipertipine 20V, Positive-QTOF	splash10-000i-8944000000-c0b123a12eeb38e14f1b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipertipine 40V, Positive-QTOF	splash10-052r-9210000000-82184f45758930708f8e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipertipine 10V, Negative-QTOF	splash10-004i-0019000000-3ebd8a30afc7a092dfe6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipertipine 20V, Negative-QTOF	splash10-003r-8359000000-8ead4f294dc4a294586e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipertipine 40V, Negative-QTOF	splash10-001i-9110000000-0c1bbef7d496005f5838	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipertipine 10V, Positive-QTOF	splash10-001i-0059000000-229e189c73211205c5f1	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipertipine 20V, Positive-QTOF	splash10-001i-3294000000-250befe8b548925f6b05	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipertipine 40V, Positive-QTOF	splash10-001i-6920000000-79fccf88e8e970fe6c9c	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipertipine 10V, Negative-QTOF	splash10-004i-0009000000-93fb7ff56b0b7a4bf0f2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipertipine 20V, Negative-QTOF	splash10-004i-0129000000-5640687cf78a92b60dd9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipertipine 40V, Negative-QTOF	splash10-005c-9627000000-961a4e76ec0a3ea8261f	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019458

KNApSAcK ID

C00055276

Chemspider ID

9285431

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11110295

PDB ID

Not Available

ChEBI ID

174440

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Pipertipine (HMDB0039808)

MOL for HMDB0039808 (Pipertipine)

3D MOL for HMDB0039808 (Pipertipine)

3D SDF for HMDB0039808 (Pipertipine)

3D-SDF for HMDB0039808 (Pipertipine)

PDB for HMDB0039808 (Pipertipine)

3D PDB for HMDB0039808 (Pipertipine)

SMILES for HMDB0039808 (Pipertipine)

INCHI for HMDB0039808 (Pipertipine)

Structure for HMDB0039808 (Pipertipine)

3D Structure for HMDB0039808 (Pipertipine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra